[
  {
    "molid": "mol33701",
    "smiles": "COc1ncncc1-c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncncc1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -7.140639305114746,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc[nH+]cc1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 3.3281397819519043,
        "relative_population": 0.572536999512165
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1[nH+]cncc1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 3.620349407196045,
        "relative_population": 0.4274630004878351
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]